methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate

C19H15F3O3S — CID 19261292

IUPACmethyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#Cc2ccc(C(F)(F)F)cc2)c1OCC1CC1
InChIInChI=1S/C19H15F3O3S/c1-24-18(23)17-16(25-10-13-2-3-13)14(11-26-17)7-4-12-5-8-15(9-6-12)19(20,21)22/h5-6,8-9,11,13H,2-3,10H2,1H3
InChIKeyKHAPWBIUJDIXDS-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.74
Rot. Bonds4

About methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate

methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate (PubChem CID 19261292) has the molecular formula C19H15F3O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate
PubChem CID19261292
Molecular FormulaC19H15F3O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Namemethyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#Cc2ccc(C(F)(F)F)cc2)c1OCC1CC1
InChIInChI=1S/C19H15F3O3S/c1-24-18(23)17-16(25-10-13-2-3-13)14(11-26-17)7-4-12-5-8-15(9-6-12)19(20,21)22/h5-6,8-9,11,13H,2-3,10H2,1H3
InChIKeyKHAPWBIUJDIXDS-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate (CID 19261292) is methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate is COC(=O)c1scc(C#Cc2ccc(C(F)(F)F)cc2)c1OCC1CC1.
What is the InChIKey of methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate?
The InChIKey is KHAPWBIUJDIXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S/c1-24-18(23)17-16(25-10-13-2-3-13)14(11-26-17)7-4-12-5-8-15(9-6-12)19(20,21)22/h5-6,8-9,11,13H,2-3,10H2,1H3.
What are the key properties of methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate?
methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate has a molecular weight of 380.39 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethoxy)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophene-2-carboxylate is sourced from PubChem (CID 19261292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).